Abstract
The title organic salt, 6C3H10N+·C10H2O8 4−·C10H4O8 2−·4H2O, contains seven independent entities in the asymmetric unit which comprises three propylammonium cations, two water molecules, half a 2,5-dicarboxybenzene-1,4-carboxylate dianion (H2btc2−) and half a benzene-1,2,4,5-tetracarboxylate tetraanion (btc4−), the latter two anions being located about centres of inversion. One of the water molecules is disordered over two positions in a 0.55 (2):0.45 (2) ratio. The combination of molecular ions and water molecules results in an extensive and complex three-dimensional network of hydrogen bonds, the network being made up of nine unique N—H⋯O interactions between the ammonium cations and the anions, as well as four unique O—H⋯O interactions between the water molecules and the anions.
Highlights
The title organic salt, 6C3H10N+C10H2O84C10H4O824H2O, contains seven independent entities in the asymmetric unit which comprises three propylammonium cations, two water molecules, half a 2,5-dicarboxybenzene-1,4-carboxylate dianion (H2btc2) and half a benzene-1,2,4,5-tetracarboxylate tetraanion, the latter two anions being located about centres of inversion
One of the water molecules is disordered over two positions in a 0.55 (2):0.45 (2) ratio
The combination of two O2WA water molecules and the two aromatic anions forms a hydrogen bonded ring described by the graph set R44(18) (Etter et al, 1990; Bernstein et al, 1995)
Summary
H atoms treated by a mixture of independent and constrained refinement max = 0.40 e Å3. Key indicators: single-crystal X-ray study; T = 173 K; mean (C–C) = 0.002 Å; disorder in solvent or counterion; R factor = 0.040; wR factor = 0.118; data-toparameter ratio = 17.0. The title organic salt, 6C3H10N+C10H2O84C10H4O824H2O, contains seven independent entities in the asymmetric unit which comprises three propylammonium cations, two water molecules, half a 2,5-dicarboxybenzene-1,4-carboxylate dianion (H2btc2) and half a benzene-1,2,4,5-tetracarboxylate tetraanion (btc4), the latter two anions being located about centres of inversion. One of the water molecules is disordered over two positions in a 0.55 (2):0.45 (2) ratio. The combination of molecular ions and water molecules results in an extensive and complex three-dimensional network of hydrogen bonds, the network being made up of nine unique N—H O interactions between the ammonium cations and the anions, as well as four unique O—H O interactions between the water molecules and the anions
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